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摘要: 本文用限制Hartree-Fock自洽场方法对红宝石进行了计算,得到了单电子分子轨道,在此基础上利用不可约张量方法求解红宝石价电子体系多体Schrodinger方程,得到了与实验相符的红宝石d-d跃迁能谱,标准误差为九百波数。进一步计算了在不同压力下红宝石d-d跃迁能谱。结果表明,能谱中R1线(4A12E)随压力增大产生红移,与实验定性一致。Abstract: A restricted Hartree-Fock SCF calculation on ruby was carried out. The excitation energies of d-d transition in ruby was calculated by means of irreducible tensor method based on the calculated molecular orbitals. The calculated excitation energies agree fairly well with those observed within 900 cm-1. In addition, calculation results show that the frequency of the ruby R1 line (4A12E) decreases as pressure increases.
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Key words:
- Ruby /
- d-d transition /
- high-pressure red shift /
- RHF /
- irreducible tensor
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